N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 830263
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1ccncc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1ccncc1
• InChI: InChI=1S/C19H21N5O/c1-14(23-19(25)7-6-16-8-11-20-12-9-16)17-13-22-24(15(17)2)18-5-3-4-10-21-18/h3-5,8-14H,6-7H2,1-2H3,(H,23,25)
• InChIKey: MEPXJXKBOKUDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.04945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9411443
• LogD (pH = 7.4): 2.0560944
• Log P: 2.0578368
• 摩尔折射率: 97.228 cm^3
• 极化性: 36.70636 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6